Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2

[Image: see text] In this work, we explore the accuracy of post-Hartree–Fock (HF) methods and double-hybrid density functional theory (DFT) for the computation of solid-state NMR chemical shifts. We apply an embedded cluster approach and investigate the convergence with cluster size and embedding fo...

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Detalles Bibliográficos
Autores principales: Dittmer, Anneke, Stoychev, Georgi L., Maganas, Dimitrios, Auer, Alexander A., Neese, Frank
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7659039/
https://www.ncbi.nlm.nih.gov/pubmed/32966067
http://dx.doi.org/10.1021/acs.jctc.0c00067

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7659039/
https://www.ncbi.nlm.nih.gov/pubmed/32966067
http://dx.doi.org/10.1021/acs.jctc.0c00067

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